3-(4-butylsulfanylphenyl)-6-chloropyridazine

C14H15ClN2S — CID 87285911

IUPAC3-(4-butylsulfanylphenyl)-6-chloropyridazine
SMILESCCCCSc1ccc(-c2ccc(Cl)nn2)cc1
InChIInChI=1S/C14H15ClN2S/c1-2-3-10-18-12-6-4-11(5-7-12)13-8-9-14(15)17-16-13/h4-9H,2-3,10H2,1H3
InChIKeyZYLSMVSQOAAHBN-UHFFFAOYSA-N
MW278.81 g/mol
LogP4.69
Rot. Bonds5

About 3-(4-butylsulfanylphenyl)-6-chloropyridazine

3-(4-butylsulfanylphenyl)-6-chloropyridazine (PubChem CID 87285911) has the molecular formula C14H15ClN2S and a molecular weight of 278.81 g/mol. Its IUPAC name is 3-(4-butylsulfanylphenyl)-6-chloropyridazine.

Molecular Properties

Compound Name3-(4-butylsulfanylphenyl)-6-chloropyridazine
PubChem CID87285911
Molecular FormulaC14H15ClN2S
Molecular Weight278.81 g/mol
Exact Mass278.06
IUPAC Name3-(4-butylsulfanylphenyl)-6-chloropyridazine
SMILESCCCCSc1ccc(-c2ccc(Cl)nn2)cc1
InChIInChI=1S/C14H15ClN2S/c1-2-3-10-18-12-6-4-11(5-7-12)13-8-9-14(15)17-16-13/h4-9H,2-3,10H2,1H3
InChIKeyZYLSMVSQOAAHBN-UHFFFAOYSA-N
XLogP4.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylsulfanylphenyl)-6-chloropyridazine?
The IUPAC name of 3-(4-butylsulfanylphenyl)-6-chloropyridazine (CID 87285911) is 3-(4-butylsulfanylphenyl)-6-chloropyridazine.
What is the SMILES notation for 3-(4-butylsulfanylphenyl)-6-chloropyridazine?
The canonical SMILES for 3-(4-butylsulfanylphenyl)-6-chloropyridazine is CCCCSc1ccc(-c2ccc(Cl)nn2)cc1.
What is the InChIKey of 3-(4-butylsulfanylphenyl)-6-chloropyridazine?
The InChIKey is ZYLSMVSQOAAHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S/c1-2-3-10-18-12-6-4-11(5-7-12)13-8-9-14(15)17-16-13/h4-9H,2-3,10H2,1H3.
What are the key properties of 3-(4-butylsulfanylphenyl)-6-chloropyridazine?
3-(4-butylsulfanylphenyl)-6-chloropyridazine has a molecular weight of 278.81 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylsulfanylphenyl)-6-chloropyridazine is sourced from PubChem (CID 87285911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).